ditert-butyl 2-(2-methylphenyl)propanedioate

C18H26O4 — CID 11120338

IUPACditert-butyl 2-(2-methylphenyl)propanedioate
SMILESCc1ccccc1C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4/c1-12-10-8-9-11-13(12)14(15(19)21-17(2,3)4)16(20)22-18(5,6)7/h8-11,14H,1-7H3
InChIKeyRAVZOYAXJQIIAV-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.76
Rot. Bonds3

About ditert-butyl 2-(2-methylphenyl)propanedioate

ditert-butyl 2-(2-methylphenyl)propanedioate (PubChem CID 11120338) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ditert-butyl 2-(2-methylphenyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(2-methylphenyl)propanedioate
PubChem CID11120338
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameditert-butyl 2-(2-methylphenyl)propanedioate
SMILESCc1ccccc1C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4/c1-12-10-8-9-11-13(12)14(15(19)21-17(2,3)4)16(20)22-18(5,6)7/h8-11,14H,1-7H3
InChIKeyRAVZOYAXJQIIAV-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
tert-butyl 2-[1-(2-methylphenyl)ethylamino]acetate
CID 60679878
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
CID 83225158
tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
CID 116686935
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 158574727
tert-butyl N-[2-[[(1R)-1-(2-methylphenyl)ethyl]amino]propyl]carbamate
CID 103390508
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate
CID 161322708

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-methylphenyl)propanedioate?
The IUPAC name of ditert-butyl 2-(2-methylphenyl)propanedioate (CID 11120338) is ditert-butyl 2-(2-methylphenyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(2-methylphenyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(2-methylphenyl)propanedioate is Cc1ccccc1C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(2-methylphenyl)propanedioate?
The InChIKey is RAVZOYAXJQIIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-12-10-8-9-11-13(12)14(15(19)21-17(2,3)4)16(20)22-18(5,6)7/h8-11,14H,1-7H3.
What are the key properties of ditert-butyl 2-(2-methylphenyl)propanedioate?
ditert-butyl 2-(2-methylphenyl)propanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-methylphenyl)propanedioate is sourced from PubChem (CID 11120338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).